(E)-3-(3,5-dichlorophenyl)-N-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethylprop-2-enamide

C22H21Cl2N3O4 — CID 135971136

IUPAC(E)-3-(3,5-dichlorophenyl)-N-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethylprop-2-enamide
SMILESCCN(Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1)C(=O)/C=C/c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C22H21Cl2N3O4/c1-4-27(21(28)6-5-13-7-14(23)9-15(24)8-13)12-20-25-17-11-19(31-3)18(30-2)10-16(17)22(29)26-20/h5-11H,4,12H2,1-3H3,(H,25,26,29)/b6-5+
InChIKeyRIZYQRHTMWVPSJ-AATRIKPKSA-N
MW462.33 g/mol
LogP4.31
Rot. Bonds7

About (E)-3-(3,5-dichlorophenyl)-N-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethylprop-2-enamide

(E)-3-(3,5-dichlorophenyl)-N-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethylprop-2-enamide (PubChem CID 135971136) has the molecular formula C22H21Cl2N3O4 and a molecular weight of 462.33 g/mol. Its IUPAC name is (E)-3-(3,5-dichlorophenyl)-N-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,5-dichlorophenyl)-N-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethylprop-2-enamide
PubChem CID135971136
Molecular FormulaC22H21Cl2N3O4
Molecular Weight462.33 g/mol
Exact Mass461.09
IUPAC Name(E)-3-(3,5-dichlorophenyl)-N-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethylprop-2-enamide
SMILESCCN(Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1)C(=O)/C=C/c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C22H21Cl2N3O4/c1-4-27(21(28)6-5-13-7-14(23)9-15(24)8-13)12-20-25-17-11-19(31-3)18(30-2)10-16(17)22(29)26-20/h5-11H,4,12H2,1-3H3,(H,25,26,29)/b6-5+
InChIKeyRIZYQRHTMWVPSJ-AATRIKPKSA-N
XLogP4.31
TPSA84.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.33
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(2-chlorophenyl)-N-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethylprop-2-enamide
CID 135932314
(E)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-3-(4-chlorophenyl)-N-ethylprop-2-enamide
CID 136869743
(E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide
CID 135877019
2-amino-N-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-2-methylpentanamide;hydrochloride
CID 137132797
(2S)-2-amino-N-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-3-methylbutanamide
CID 137132828
2-[[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl-ethylamino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135519701
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide
CID 135821090
N-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-3-(4-ethylphenyl)propanamide
CID 135820936
(E)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethylprop-2-enamide
CID 135697629
4-acetyl-N-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-1H-pyrrole-2-carboxamide
CID 135702726
2-amino-N-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-2-phenylacetamide
CID 137156480
N-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethylpyrrolidine-2-carboxamide
CID 137132800

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,5-dichlorophenyl)-N-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethylprop-2-enamide?
The IUPAC name of (E)-3-(3,5-dichlorophenyl)-N-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethylprop-2-enamide (CID 135971136) is (E)-3-(3,5-dichlorophenyl)-N-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethylprop-2-enamide.
What is the SMILES notation for (E)-3-(3,5-dichlorophenyl)-N-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethylprop-2-enamide?
The canonical SMILES for (E)-3-(3,5-dichlorophenyl)-N-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethylprop-2-enamide is CCN(Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1)C(=O)/C=C/c1cc(Cl)cc(Cl)c1.
What is the InChIKey of (E)-3-(3,5-dichlorophenyl)-N-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethylprop-2-enamide?
The InChIKey is RIZYQRHTMWVPSJ-AATRIKPKSA-N. The full InChI is InChI=1S/C22H21Cl2N3O4/c1-4-27(21(28)6-5-13-7-14(23)9-15(24)8-13)12-20-25-17-11-19(31-3)18(30-2)10-16(17)22(29)26-20/h5-11H,4,12H2,1-3H3,(H,25,26,29)/b6-5+.
What are the key properties of (E)-3-(3,5-dichlorophenyl)-N-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethylprop-2-enamide?
(E)-3-(3,5-dichlorophenyl)-N-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethylprop-2-enamide has a molecular weight of 462.33 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,5-dichlorophenyl)-N-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethylprop-2-enamide is sourced from PubChem (CID 135971136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).